(5S)-5-benzamido-4-oxohexanoic acid

C13H15NO4 — CID 129362331

IUPAC(5S)-5-benzamido-4-oxohexanoic acid
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9(11(15)7-8-12(16)17)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyKGXJQPATVCYXFL-VIFPVBQESA-N
MW249.27 g/mol
LogP1.24
Rot. Bonds6

About (5S)-5-benzamido-4-oxohexanoic acid

(5S)-5-benzamido-4-oxohexanoic acid (PubChem CID 129362331) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (5S)-5-benzamido-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-benzamido-4-oxohexanoic acid
PubChem CID129362331
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(5S)-5-benzamido-4-oxohexanoic acid
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9(11(15)7-8-12(16)17)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyKGXJQPATVCYXFL-VIFPVBQESA-N
XLogP1.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
ethane;N-(4-methyl-3-oxopentan-2-yl)benzamide
CID 168983006
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzamido-4-oxohexanoic acid?
The IUPAC name of (5S)-5-benzamido-4-oxohexanoic acid (CID 129362331) is (5S)-5-benzamido-4-oxohexanoic acid.
What is the SMILES notation for (5S)-5-benzamido-4-oxohexanoic acid?
The canonical SMILES for (5S)-5-benzamido-4-oxohexanoic acid is C[C@H](NC(=O)c1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-5-benzamido-4-oxohexanoic acid?
The InChIKey is KGXJQPATVCYXFL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(11(15)7-8-12(16)17)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (5S)-5-benzamido-4-oxohexanoic acid?
(5S)-5-benzamido-4-oxohexanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzamido-4-oxohexanoic acid is sourced from PubChem (CID 129362331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).